2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid

C26H30N2O5 — CID 10503729

IUPAC2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H30N2O5/c1-5-9-21-27-23(26(3,4)32)22(25(31)33-6-2)28(21)16-17-12-14-18(15-13-17)19-10-7-8-11-20(19)24(29)30/h7-8,10-15,32H,5-6,9,16H2,1-4H3,(H,29,30)
InChIKeyWMMXCXPKHJHIJQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.65
Rot. Bonds9

About 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 10503729) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID10503729
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H30N2O5/c1-5-9-21-27-23(26(3,4)32)22(25(31)33-6-2)28(21)16-17-12-14-18(15-13-17)19-10-7-8-11-20(19)24(29)30/h7-8,10-15,32H,5-6,9,16H2,1-4H3,(H,29,30)
InChIKeyWMMXCXPKHJHIJQ-UHFFFAOYSA-N
XLogP4.65
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid (CID 10503729) is 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc(C(C)(C)O)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WMMXCXPKHJHIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-9-21-27-23(26(3,4)32)22(25(31)33-6-2)28(21)16-17-12-14-18(15-13-17)19-10-7-8-11-20(19)24(29)30/h7-8,10-15,32H,5-6,9,16H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 450.54 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10503729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).